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root/group/trunk/OOPSE-3.0/samples/water/dimer/water.md
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Comparing trunk/OOPSE-3.0/samples/water/dimer/water.md (file contents):
Revision 2084 by gezelter, Tue Mar 8 21:05:31 2005 UTC vs.
Revision 2342 by chrisfen, Tue Oct 4 19:32:58 2005 UTC

# Line 2 | Line 2 | molecule{
2   #define _WATER_MD_
3  
4   molecule{
5 –  name = "Cl";
6 –  nAtoms = 1;
7 –  atom[0]{
8 –    type = "Cl";
9 –    position(0.0, 0.0, 0.0);
10 –  }
11 – }
12 –
13 – molecule{
5    name = "SSD_E";
6    nAtoms = 1;
7    atom[0]{
# Line 112 | Line 103 | molecule{
103   }
104  
105   molecule{
106 +  name = "TIP4P-Ew";
107 +  nAtoms = 4;
108 +  atom[0]{
109 +    type = "O_TIP4P-Ew";
110 +    position( 0.0, 0.0, -0.06556 );
111 +  }
112 +  atom[1]{
113 +    type = "H_TIP4P-Ew";
114 +    position( 0.0, 0.75695, 0.52032 );
115 +  }
116 +  atom[2]{
117 +    type = "H_TIP4P-Ew";
118 +    position( 0.0, -0.75695, 0.52032 );
119 +  }
120 +  atom[3]{
121 +    type = "EP_TIP4P-Ew";
122 +    position( 0.0, 0.0, 0.05944 );
123 +  }
124 +  nRigidBodies = 1;
125 +  rigidBody[0]{
126 +    nMembers = 4;
127 +    members(0, 1, 2, 3);
128 +  }
129 +
130 +  nCutoffGroups = 1;
131 +  cutoffGroup[0]{
132 +    nMembers = 4;
133 +    members(0, 1, 2, 3);
134 +  }
135 + }
136 +
137 + molecule{
138    name = "TIP5P";
139    nAtoms = 5;
140    atom[0]{

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